3-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline

• ChemBase ID: 31295
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c12nc(cn1ccs2)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1cn2c(n1)scc2
• InChI: InChI=1S/C11H9N3S/c12-9-3-1-2-8(6-9)10-7-14-4-5-15-11(14)13-10/h1-7H,12H2
• InChIKey: ASXLSRKDSOSGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline
• IUPAC Traditional name: 3-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline
• Synonyms: 3-{imidazo[2,1-b][1,3]thiazol-6-yl}aniline; 3-Imidazo[2,1-b]thiazol-6-yl-phenylamine; 3-(Imidazo[2,1-b][1,3]thiazol-6-yl)aniline; (3-Imidazo[2,1-b][1,3]thiazol-6-ylphenyl)amine

Database IDs

• CAS Number: 861206-26-0
• MDL Number: MFCD03617826
• PubChem SID: 160994602
• PubChem CID: 3312672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1333423
• LogD (pH = 7.4): 2.1442592
• Log P: 2.1444
• Molar Refractivity: 72.977 cm^3
• Polarizability: 24.06432 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.509
• Hydrophobicity(logP): 2.219

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%